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Title: Materials Data on LiCo(SO4)2 by Materials Project

Abstract

LiCo(SO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six SO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.22 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CoO6 octahedra, corners with four SO4 tetrahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO6 octahedra, corners with four SO4 tetrahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. There are three inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to formmore » CoO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six SO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 1.89–2.14 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.95–2.06 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six SO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 1.97–2.14 Å. There are six inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 28–46°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 29–47°. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three CoO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–44°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–41°. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three CoO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 28–45°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom.« less

Publication Date:
Other Number(s):
mp-774464
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiCo(SO4)2; Co-Li-O-S
OSTI Identifier:
1302603
DOI:
https://doi.org/10.17188/1302603

Citation Formats

The Materials Project. Materials Data on LiCo(SO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302603.
The Materials Project. Materials Data on LiCo(SO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1302603
The Materials Project. 2020. "Materials Data on LiCo(SO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1302603. https://www.osti.gov/servlets/purl/1302603. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1302603,
title = {Materials Data on LiCo(SO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCo(SO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six SO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.22 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CoO6 octahedra, corners with four SO4 tetrahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO6 octahedra, corners with four SO4 tetrahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. There are three inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six SO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 1.89–2.14 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.95–2.06 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six SO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 1.97–2.14 Å. There are six inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 28–46°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 29–47°. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three CoO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–44°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–41°. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three CoO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 28–45°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom.},
doi = {10.17188/1302603},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}